[A4-O1] Slot 01

[A4-O1-05] First principles statistical thermodynamics of dopant configurations and hydration behavior in Sc-doped BaZrO₃

*Shusuke Kasamatsu¹, Akihide Kuwabara², Kenta Hoshino³, Junji Hyodo³, Yoshihiro Yamazaki^3,4 (1. Academic Assembly (Faculty of Sci.), Yamagata Univ. (Japan), 2. Japan Fine Ceramics Center (Japan), 3. INAMORI Frontier Res. Center, Kyushu Univ. (Japan), 4. Q-PIT, Kyushu Univ. (Japan))

Keywords:first principles calculation, replica exchange Monte Carlo method, neural network, BaZrO3, solid electrolyte